4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile

C18H16N4O2 — CID 94814051

IUPAC4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile
SMILESCc1noc([C@H](C)Nc2ccc(Oc3ccc(C#N)cc3)cc2)n1
InChIInChI=1S/C18H16N4O2/c1-12(18-21-13(2)22-24-18)20-15-5-9-17(10-6-15)23-16-7-3-14(11-19)4-8-16/h3-10,12,20H,1-2H3/t12-/m0/s1
InChIKeyUFIQFTIHEYYVAH-LBPRGKRZSA-N
MW320.35 g/mol
LogP4.22
Rot. Bonds5

About 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile

4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile (PubChem CID 94814051) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile
PubChem CID94814051
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile
SMILESCc1noc([C@H](C)Nc2ccc(Oc3ccc(C#N)cc3)cc2)n1
InChIInChI=1S/C18H16N4O2/c1-12(18-21-13(2)22-24-18)20-15-5-9-17(10-6-15)23-16-7-3-14(11-19)4-8-16/h3-10,12,20H,1-2H3/t12-/m0/s1
InChIKeyUFIQFTIHEYYVAH-LBPRGKRZSA-N
XLogP4.22
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile with MolForge

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Related Compounds

4-ethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 95337872
4-phenoxy-N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 34273923
4-[4-[[(1S)-1-(1-methyltetrazol-5-yl)ethyl]amino]phenoxy]benzonitrile
CID 124621750
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[4-(methylamino)phenoxy]benzonitrile
CID 15622757
2,4-dimethoxy-N-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 51729270
2-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-5-amine
CID 47027516
5-[[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]-1,3-dihydrobenzimidazol-2-one
CID 34282424
N-methyl-3-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzamide
CID 47155570
N-[4-[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxy]phenyl]acetamide
CID 95306662
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 34282281
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile (CID 94814051) is 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile is Cc1noc([C@H](C)Nc2ccc(Oc3ccc(C#N)cc3)cc2)n1.
What is the InChIKey of 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile?
The InChIKey is UFIQFTIHEYYVAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-12(18-21-13(2)22-24-18)20-15-5-9-17(10-6-15)23-16-7-3-14(11-19)4-8-16/h3-10,12,20H,1-2H3/t12-/m0/s1.
What are the key properties of 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile?
4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile has a molecular weight of 320.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino]phenoxy]benzonitrile is sourced from PubChem (CID 94814051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).